2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 43074
• Molecular Formular: C6H4N2S
• Molecular Mass: 136.17436
• Monoisotopic Mass: 136.00951914
• SMILES: c1cnc(c(c1)C#N)S
• Canonical SMILES: N#Cc1cccnc1S
• InChI: InChI=1S/C6H4N2S/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
• InChIKey: VKEKYGNDJZUZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-sulfanylpyridine-3-carbonitrile
• Synonyms: 2-Sulfanylnicotinonitrile

Database IDs

• CAS Number: 52505-45-0
• MDL Number: MFCD07343855
• PubChem SID: 162047837
• PubChem CID: 4386419

CALCULATED PROPERTIES

• Acid pKa: 6.7545924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2767203
• LogD (pH = 7.4): 0.6319116
• Log P: 1.2993343
• Molar Refractivity: 37.946 cm^3
• Polarizability: 14.321619 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250 °C; 248-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%